@article{coffer_parker_2017, title={Simulated Supercells in Nontornadic and Tornadic VORTEX2 Environments}, volume={145}, ISSN={["1520-0493"]}, DOI={10.1175/mwr-d-16-0226.1}, abstractNote={Abstract}, number={1}, journal={MONTHLY WEATHER REVIEW}, author={Coffer, Brice E. and Parker, Matthew D.}, year={2017}, month={Jan}, pages={149–180} }
 @article{goggins_lekich_weare_sommer_ribeiro_pinheiro_2016, title={A Periodic Walk through a Series of First-Row, Oxido-Bridged, Heterodimetallic Molecules: Synthesis and Structure}, volume={2016}, ISSN={["1099-0682"]}, DOI={10.1002/ejic.201501325}, abstractNote={Abstract}, number={7}, journal={EUROPEAN JOURNAL OF INORGANIC CHEMISTRY}, publisher={Wiley}, author={Goggins, Eric M. and Lekich, Travis T. and Weare, Walter W. and Sommer, Roger D. and Ribeiro, Marcos A. and Pinheiro, Carlos B.}, year={2016}, month={Mar}, pages={1054–1059} }
 @article{burns_huang_weare_bartolotti_wang_yao_li_franzen_2015, title={Aerobic oxidation of beta-isophorone by tetraphenylporphYrin catalysts in pyridine solution}, volume={410}, ISSN={["1873-314X"]}, DOI={10.1016/j.molcata.2015.09.015}, abstractNote={A kinetic study was conducted using five metallo-tetraphenylporphyrins (MTPPs) as catalysts for the aerobic oxidation reaction of β-isophorone (β-IP) to ketoisophorone (KIP). The oxidation reaction catalyzed by MTPPs (M = Cr, Mn, Fe, Co and Cu) was observed over a seven hour period under a range of experimental conditions. Changes in the specificity of conversion of reactant to the product, KIP, and the main side-product, α-isophorone (α-IP), were observed at temperatures ranging from 60 °C to 75 °C, in solvents with varying compositions of pyridine and β-IP, with different MTPP catalysts, oxygen gas flow rates, and solution agitation frequencies. Control experiments show that MTPP catalysts modestly increase the rate of KIP formation, but significantly improve specificity through the apparent suppression of α-IP formation. Analysis revealed that MnTPP (CH3COO−) produced the highest product specificity ratio [KIP]/[α-IP]. Given that all of the metals were in the 3+ oxidation state in this study and there was no observed binding by O2 to any of the MTPP catalysts, the catalytic mechanism is suggested to involve the binding of β-IP to the MTPP metal center. Binding of β-IP is most favorable when pyridine is the trans ligand, but β-IP is also observed to weakly bind when trans to acetate in the MnTPP adduct. This conclusion is supported by electronic absorption spectroscopy, resonance Raman spectroscopy and density functional theory (DFT) calculations. The role played by the catalyst appears to be the activation of hydrogen abstraction following the substrate's ligation to the metal, rather than the more traditional role of MTPPs as O2 activation catalysts by ligation of diatomic O2. β-IP oxidation is an example of a case where the catalyst appears to have a more important role for improving the specificity of the reaction (through decreasing side-product formation) rather than increasing the rate of product formation.}, journal={JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL}, author={Burns, Eric and Huang, Tao and Weare, Walter W. and Bartolotti, Libero and Wang, Xinyu and Yao, Jia and Li, Haoran and Franzen, Stefan}, year={2015}, month={Dec}, pages={110–120} }
 @article{carpenter_situ_scholle_bartelmess_weare_ghiladi_2015, title={Antiviral, antifungal and antibacterial activities of a BODIPY-based photosensitizer}, volume={20}, number={6}, journal={Molecules}, author={Carpenter, B. L. and Situ, X. C. and Scholle, F. and Bartelmess, J. and Weare, W. W. and Ghiladi, R. A.}, year={2015}, pages={10604–10621} }
 @article{huang_wu_song_xu_smirnova_weare_sommer_2015, title={Ferromagnetic coupling in d(1)-d(3) linear oxido-bridged heterometallic complexes: ground-state models of metal-to-metal charge transfer excited states}, volume={44}, ISSN={["1477-9234"]}, DOI={10.1039/c5dt02719e}, abstractNote={Linear heterobimetallic oxido-bridged d1–d3 compounds are described which are proposed as models for magnetic coupling of MMCT excited states.}, number={43}, journal={DALTON TRANSACTIONS}, publisher={Royal Society of Chemistry (RSC)}, author={Huang, Tao and Wu, Xinyuan and Song, Xiao and Xu, Hao and Smirnova, Tatyana I. and Weare, Walter W. and Sommer, Roger D.}, year={2015}, pages={18937–18944} }
 @article{choing_francis_clendenning_schuurman_sommer_tamblyn_weare_cuk_2015, title={Long-Lived LMCT in a d(0) Vanadium(V) Complex by Internal Conversion to a State of 3d(xy) Character}, volume={119}, ISSN={["1932-7447"]}, DOI={10.1021/acs.jpcc.5b00513}, abstractNote={The excited state dynamics of a d0 vanadium(V) oxido ligand-to-metal charge transfer (LMCT) complex, VOLF, were investigated via a combination of static optical and X-ray absorption (XAS) spectroscopy, transient optical absorption spectroscopy, and time-dependent density functional theory (TD-DFT). Upon excitation of the LMCT in the visible region, transient absorption data reveal that internal conversion traps the excited carrier population into a long-lived charge transfer state of 3dxy electron character, S1(dxy). The internal conversion is substantiated by an isosbestic point in the transient absorption data, two nearby charge transfer states that couple well by TD-DFT, multiple rates in the ground state recovery, and the decay kinetics of an excited state absorption with the energy of a d-d transition in O K-edge XAS spectra. The long lifetime (∼420 ps) of S1(dxy) can be ascribed to its poor optical and vibrational coupling to a distorted ground state (S0*) via a negligible electronic dipole transiti...}, number={30}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Choing, Stephanie N. and Francis, Aaron J. and Clendenning, Graham and Schuurman, Michael S. and Sommer, Roger D. and Tamblyn, Isaac and Weare, Walter W. and Cuk, Tanja}, year={2015}, month={Jul}, pages={17029–17038} }
 @article{deng_francis_weare_castellano_2015, title={Photochemical upconversion and triplet annihilation limit from a boron dipyrromethene emitter}, volume={14}, ISSN={["1474-9092"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84934293936&partnerID=MN8TOARS}, DOI={10.1039/c5pp00106d}, abstractNote={Non-coherent sensitized red-to-green upconversion has been achieved utilizing platinum(II) tetraphenyltetrabenzoporphyrin (PtTPTBP) as the triplet sensitizer and a nearly quantitatively fluorescent meso -(2,6-dichloropyridyl)-substituted boron dipyrromethene (Cl2PyBODIPY) chromophore ( Φ = 0.99 in toluene) as the energy acceptor/annihilator in deoxygenated toluene. Dynamic Stern–Volmer analysis revealed that PtTPTBP phosphorescence as quenched by C_l2PyBODIPY occurs with a K _SV of 108 000 M−1, yielding a triplet–triplet energy transfer rate constant of 2.3 × 109 M−1 s−1. Using a non-coherent red light-emitting diode excitation source centered at 626 nm, the incident power dependence responsible for generating singlet BODIPY fluorescence in the green was shown to traverse quadratic to linear regimes, the latter being achieved near 60 mW cm−2. These data were consistent with a photochemical upconversion mechanism being responsible for generating singlet fluorescence from the C_l2PyBODIPY chromophores through sensitized triplet–triplet annihilation (TTA). Integrated delayed fluorescence transients were utilized to reveal the TTA efficiency for the C_l2PyBODIPY chromophore and saturated near 46%, representing the lower limit for the TTA process. Kinetic modelling of the delayed fluorescence transient produced from 1.5 mJ laser pulses (λ_ex = 615 nm) revealed a maximum limiting TTA efficiency of 64% for this upconverting composition, implying that this is indeed an extremely relevant acceptor/annihilator composition for photochemical upconversion.}, number={7}, journal={PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES}, author={Deng, F. and Francis, A. J. and Weare, W. W. and Castellano, F. N.}, year={2015}, pages={1265–1270} }
 @article{wu_huang_lekich_sommer_weare_2015, title={Synthesis of Unsupported d(1)-d(x) dx Oxido-Bridged Heterobimetallic Complexes Containing V-IV: A New Direction for Metal-to-Metal Charge Transfer}, volume={54}, ISSN={["1520-510X"]}, DOI={10.1021/acs.inorgchem.5b00370}, abstractNote={Heterobimetallic complexes composed only of first-row transition metals [(TMTAA)V(IV)═O→M(II)Py5Me2](OTf)2 (TMTAA = 7,16-dihydro-6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11]tetraazacyclotetradecine; Py5Me2 = 2,6-bis(1,1-bis(2-pyridyl)ethyl)pyridine; M = Mn(II), Fe(II), Co(II), Ni(II), Cu(II); OTf = trifluoromethanesulfonate) have been synthesized through a dative interaction between a terminal oxido and M(II) metal centers. This is the first series of V(IV)═O→M(II) heterobimetallic complexes containing an unsupported oxido bridge. Among these five complexes, only V(IV)═O→Fe(II) (3b) has a clear new absorption band upon formation of the dinuclear species (502 nm, ε = 1700 M(-1) cm(-1)). This feature is assigned to a metal-to-metal charge transfer (MMCT) transition from V(IV) to Fe(II), which forms a V(V)-O-Fe(I) excited state. This assignment is supported by electrochemical data, electronic absorption profiles, and resonance Raman spectroscopy and represents the first report of visible-light induced MMCT in a heterobimetallic oxido-bridged molecule where the electron originates on a d(1) metal center.}, number={11}, journal={INORGANIC CHEMISTRY}, publisher={American Chemical Society (ACS)}, author={Wu, Xinyuan and Huang, Tao and Lekich, Travis T. and Sommer, Roger D. and Weare, Walter W.}, year={2015}, month={Jun}, pages={5322–5328} }
 @article{carpenter_scholle_sadeghifar_francis_boltersdorf_weare_argyropoulos_maggard_ghiladi_2015, title={Synthesis, Characterization, and Antimicrobial Efficacy of Photomicrobicidal Cellulose Paper}, volume={16}, ISSN={["1526-4602"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84938937944&partnerID=MN8TOARS}, DOI={10.1021/acs.biomac.5b00758}, abstractNote={Toward our goal of scalable, antimicrobial materials based on photodynamic inactivation, paper sheets comprised of photosensitizer-conjugated cellulose fibers were prepared using porphyrin and BODIPY photosensitizers, and characterized by spectroscopic (infrared, UV-vis diffuse reflectance, inductively coupled plasma optical emission) and physical (gel permeation chromatography, elemental, and thermal gravimetric analyses) methods. Antibacterial efficacy was evaluated against Staphylococcus aureus (ATCC-2913), vancomycin-resistant Enterococcus faecium (ATCC-2320), Acinetobacter baumannii (ATCC-19606), Pseudomonas aeruginosa (ATCC-9027), and Klebsiella pneumoniae (ATCC-2146). Our best results were achieved with a cationic porphyrin-paper conjugate, Por((+))-paper, with inactivation upon illumination (30 min, 65 ± 5 mW/cm(2), 400-700 nm) of all bacterial strains studied by 99.99+% (4 log units), regardless of taxonomic classification. Por((+))-paper also inactivated dengue-1 virus (>99.995%), influenza A (∼ 99.5%), and human adenovirus-5 (∼ 99%). These results demonstrate the potential of cellulose materials to serve as scalable scaffolds for anti-infective or self-sterilizing materials against both bacteria and viruses when employing a photodynamic inactivation mode of action.}, number={8}, journal={BIOMACROMOLECULES}, author={Carpenter, Bradley L. and Scholle, Frank and Sadeghifar, Hasan and Francis, Aaron J. and Boltersdorf, Jonathan and Weare, Walter W. and Argyropoulos, Dimitris S. and Maggard, Paul A. and Ghiladi, Reza A.}, year={2015}, month={Aug}, pages={2482–2492} }
 @article{falzone_nguyen_weare_sommer_boyle_2014, title={An unsupported metal hydroxide for the design of molecular mu-oxo bridged heterobimetallic complexes}, volume={50}, ISSN={["1364-548X"]}, DOI={10.1039/c3cc49066a}, abstractNote={A terminal and unsupported chromium(iii) hydroxide is reported.}, number={17}, journal={CHEMICAL COMMUNICATIONS}, author={Falzone, A. J. and Nguyen, J. and Weare, W. W. and Sommer, R. D. and Boyle, P. D.}, year={2014}, pages={2139–2141} }
 @article{murray_weare_shearer_mitchell_abboud_2014, title={Isolation of a (Dinitrogen)Tricopper(I) Complex}, volume={136}, ISSN={["0002-7863"]}, DOI={10.1021/ja506445d}, abstractNote={Reaction of a tris(β-diketimine) cyclophane, H3L, with benzyl potassium followed by [Cu(OTf)]2(C6H6) affords a tricopper(I) complex containing a bridging dinitrogen ligand. rRaman (νN-N = 1952 cm(-1)) and (15)N NMR (δ = 303.8 ppm) spectroscopy confirm the presence of the dinitrogen ligand. DFT calculations and QTAIM analysis indicate minimal metal-dinitrogen back-bonding with only one molecular orbital of significant N2(2pπ*) and Cu(3dπ)/Cu(3dσ) character (13.6% N, 70.9% Cu). ∇(2)ρ values for the Cu-N2 bond critical points are analogous to those for polar closed-shell/closed-shell interactions.}, number={39}, journal={JOURNAL OF THE AMERICAN CHEMICAL SOCIETY}, author={Murray, Leslie J. and Weare, Walter W. and Shearer, Jason and Mitchell, Alyssa D. and Abboud, Khalil A.}, year={2014}, month={Oct}, pages={13502–13505} }
 @article{bartelmess_francis_el roz_castellano_weare_sommer_2014, title={Light-Driven Hydrogen Evolution by BODIPY-Sensitized Cobaloxime Catalysts}, volume={53}, ISSN={["1520-510X"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84899787366&partnerID=MN8TOARS}, DOI={10.1021/ic500218q}, abstractNote={We report four photocatalytically active cobaloxime complexes for light-driven hydrogen evolution. The cobaloxime catalysts are sensitized by different meso-pyridyl boron dipyrromethene (BODIPY) chromophores, bearing either two bromo- or iodo-substituents on the BODIPY core. The pyridine linker between the BODIPY and cobaloxime is further modified by a methyl substituent on the pyridine, influencing the stability and electronic properties of the cobaloxime catalyst and thus the photocatalytic efficiency of each system. Four cobaloxime catalyst complexes and three novel BODIPY chromophores are synthesized and characterized by absorption, fluorescence, infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy, mass spectrometry, and electrochemistry. Crystal structures for the BODIPY-cobaloxime complexes 2 and 3 are presented. In contrast to the photocatalytically inactive, nonhalogenated reference complex 1, the four newly reported molecules are active for photocatalytic hydrogen evolution, with a maximum turnover number (TON) of 30.9 mol equiv of H2 per catalyst for the meso-methylpyridyl 2,6-diiodo BODIPY-sensitized cobaloxime complex 5. We conclude that accessing the photoexcited triplet state of the BODIPY chromophore by introducing heavy atoms (i.e., bromine or iodine) is necessary for efficient electron transfer in this system, enabling catalytic hydrogen generation. In addition, relatively electron-donating pyridyl linkers improve the stability of the complex, increasing the overall TON for hydrogen production.}, number={9}, journal={INORGANIC CHEMISTRY}, publisher={American Chemical Society (ACS)}, author={Bartelmess, Juergen and Francis, Aaron J. and El Roz, Karim A. and Castellano, Felix N. and Weare, Walter W. and Sommer, Roger D.}, year={2014}, month={May}, pages={4527–4534} }
 @article{huang_wu_weare_sommer_2014, title={Mono-Oxido-Bridged Heterobimetallic and Heterotrimetallic Compounds Containing Titanium(IV) and Chromium(III)}, volume={2014}, ISSN={["1099-0682"]}, DOI={10.1002/ejic.201402800}, abstractNote={Abstract}, number={33}, journal={EUROPEAN JOURNAL OF INORGANIC CHEMISTRY}, publisher={Wiley}, author={Huang, Tao and Wu, Xinyuan and Weare, Walter W. and Sommer, Roger D.}, year={2014}, month={Nov}, pages={5662–5674} }
 @article{bartelmess_weare_2013, title={Preparation and characterization of multi-cationic BODIPYs and their synthetically versatile precursors}, volume={97}, ISSN={["1873-3743"]}, DOI={10.1016/j.dyepig.2012.11.017}, abstractNote={We report the synthesis and characterization of a family of mono-, di- and tri-cationic boron dipyrromethene (BODIPY) dyes and their versatile precursors using convenient and high yielding synthetic procedures. The distyryl substituted precursors for the cationic target molecules presented in this study allow for further functionalization in a variety of ways, and are promising starting materials for further synthetic development of BODIPY dyes. The fluorescent, red-absorbing di- and tri-cationic dyes are well soluble in water and polar organic solvents and offer possibilities for fluorescence marking in biochemistry, photodynamic therapy, chemical sensing and other aqueous applications. The introduction of a pyridine substituent in the meso position of the BODIPY allows for control over fluorescence properties and offers the future possibility for the development of novel coordination complexes. This combination of properties allows these BODIPY derivatives to be possible building blocks for multi-purpose functional materials.}, number={1}, journal={DYES AND PIGMENTS}, author={Bartelmess, Juergen and Weare, Walter W.}, year={2013}, month={Apr}, pages={1–8} }
 @article{bartelmess_weare_sommer_2013, title={Synthesis, characterization and structural investigation of novel meso-pyridyl BODIPY-cobaloxime complexes}, volume={42}, number={41}, journal={Dalton Transactions (Cambridge, England : 2003)}, author={Bartelmess, J. and Weare, W. W. and Sommer, R. D.}, year={2013}, pages={14883–14891} }
 @article{bartelmess_weare_latortue_duong_jones_2013, title={meso-Pyridyl BODIPYs with tunable chemical, optical and electrochemical properties}, volume={37}, number={9}, journal={New Journal of Chemistry}, author={Bartelmess, J. and Weare, W. W. and Latortue, N. and Duong, C. and Jones, D. S.}, year={2013}, pages={2663–2668} }